TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …

Abstract CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and
widely used molecular simulation program. It has been developed over the last three …

The coarse-grained Martini force field is widely used in biomolecular simulations. Here we
present the refined model, Martini 3 (http://cgmartini. nl), with an improved interaction …

B cell maturation antigen (BCMA) target loss is considered to be a rare event that mediates
multiple myeloma (MM) resistance to anti-BCMA chimeric antigen receptor T cell (CAR T) or …

GROMACS is one of the most widely used open-source and free software codes in
chemistry, used primarily for dynamical simulations of biomolecules. It provides a rich set of …

The electrochemical stability window of the electrolyte solution limits the energy content of
non-aqueous lithium metal batteries. In particular, although electrolytes comprising …

Enigmatic lipid peroxidation products have been claimed as the proximate executioners of
ferroptosis—a specialized death program triggered by insufficiency of glutathione …

The urgent need for safer batteries is leading research to all-solid-state lithium-based cells.
To achieve energy density comparable to liquid electrolyte-based cells, ultrathin and …

We present an implementation of explicit solvent all atom classical molecular dynamics (MD)
within the AMBER program package that runs entirely on CUDA-enabled GPUs. First …

The oral protease inhibitor nirmatrelvir is of key importance for prevention of severe
coronavirus disease 2019 (COVID-19). To facilitate resistance monitoring, we studied …